[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate

C28H28Cl2F2N2O9S — CID 78104773

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate (PubChem CID 78104773) has the molecular formula C28H28Cl2F2N2O9S and a molecular weight of 677.51 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate
• PubChem CID: 78104773
• Molecular Formula: C28H28Cl2F2N2O9S
• Molecular Weight: 677.51 g/mol
• Exact Mass: 676.09
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate
• SMILES: COc1ccc(NS(=O)(=O)CC(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC
• InChI: InChI=1S/C28H28Cl2F2N2O9S/c1-39-22-8-6-18(10-25(22)40-2)33-44(37,38)15-27(35)42-24(11-19-20(29)12-34(36)13-21(19)30)17-5-7-23(43-28(31)32)26(9-17)41-14-16-3-4-16/h5-10,12-13,16,24,28,33H,3-4,11,14-15H2,1-2H3
• InChIKey: MPHIDBVLLCJRGV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 136.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate (CID 78104773) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate is COc1ccc(NS(=O)(=O)CC(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate?

The InChIKey is MPHIDBVLLCJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F2N2O9S/c1-39-22-8-6-18(10-25(22)40-2)33-44(37,38)15-27(35)42-24(11-19-20(29)12-34(36)13-21(19)30)17-5-7-23(43-28(31)32)26(9-17)41-14-16-3-4-16/h5-10,12-13,16,24,28,33H,3-4,11,14-15H2,1-2H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate has a molecular weight of 677.51 g/mol, XLogP of 5.30, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate is sourced from PubChem (CID 78104773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).